Semi-Empirical Lattice Energy Calculations of Crystalline Biphenyl
- 1 April 1979
- journal article
- research article
- Published by Taylor & Francis in Molecular Crystals and Liquid Crystals
- Vol. 52 (1) , 157-162
- https://doi.org/10.1080/00268947908071731
Abstract
Semi-empirical lattice energy calculations based on the atom-atom potential method have been used to test several models for crystalline biphenyl. Structures considered include planar molecules in space group P21/a, nonplanar molecules disordered about an inversion center in the same group, and an ordered structure in Pa. The failure of these models to produce satisfactory (2–3%) agreement between observed and calculated cell constants suggests either the presence of a complicated disorder or of a delicate balance between intra- and intermolecular energy terms which is not adequately represented in the calculations.Keywords
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